#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:55:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180202 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/96/7109677.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7109677
loop_
_publ_author_name
'David J. Cooke'
'Jasmine M. Cross'
'Rebecca V. Fennessy'
'Lindsay P. Harding'
'Craig R. Rice'
'Christopher Slater'
_publ_section_title
;
 Steric control of the formation of dinuclear double helicate and
 dinuclear meso-helicate assemblies
;
_journal_name_full               Chem.Commun.
_journal_page_first              7785
_journal_paper_doi               10.1039/c3cc44611e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C92 H64 Co2 N12 O2 S4, 4(B F4), 4(C H Cl3)'
_chemical_formula_sum            'C96 H68 B4 Cl12 Co2 F16 N12 O2 S4'
_chemical_formula_weight         2440.36
_chemical_name_common            'LOMe_CoBF4_MeNO2_CHCl3 '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.9160(10)
_cell_angle_beta                 102.7040(10)
_cell_angle_gamma                91.6320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2403(4)
_cell_length_b                   14.2668(6)
_cell_length_c                   15.9890(6)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.1089
_cell_measurement_theta_min      2.5134
_cell_volume                     2472.85(17)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56159
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0947P)²+3.7684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                9866
_reflns_number_total             14975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44611e.txt
_cod_data_source_block           I
_cod_original_cell_volume        2472.85(16)
_cod_database_code               7109677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.30545(4) 0.22623(3) 0.22063(3) 0.01579(10) Uani d . 1
B B1 0.1072(4) 0.6881(3) 0.0223(3) 0.0320(9) Uani d . 1
B B2 0.6800(4) 0.9579(3) 0.3626(3) 0.0324(9) Uani d . 1
S S1 0.02264(8) 0.45129(6) 0.18460(6) 0.02546(18) Uani d . 1
S S2 0.40406(11) 0.23768(7) 0.51300(6) 0.0347(2) Uani d . 1
Cl Cl1 0.71705(10) 0.70495(7) 0.31680(8) 0.0423(2) Uani d . 1
Cl Cl2 0.74121(13) 0.53849(10) 0.19881(8) 0.0595(4) Uani d . 1
Cl Cl3 0.80444(13) 0.53372(10) 0.38252(9) 0.0565(3) Uani d . 1
Cl Cl4 0.52919(19) 0.92424(13) 0.07237(15) 0.0927(6) Uani d . 1
Cl Cl5 0.42673(13) 0.76007(12) 0.12267(10) 0.0651(4) Uani d . 1
Cl Cl6 0.67086(13) 0.76233(12) 0.09678(10) 0.0644(4) Uani d . 1
F F1 0.1623(3) 0.73441(19) 0.10461(16) 0.0460(6) Uani d . 1
F F2 0.0615(3) 0.75290(18) -0.03140(18) 0.0494(7) Uani d . 1
F F3 0.0165(3) 0.6240(2) 0.0294(2) 0.0583(8) Uani d . 1
F F4 0.1943(2) 0.63870(18) -0.01267(17) 0.0425(6) Uani d . 1
F F5 0.5824(2) 0.8896(2) 0.33666(19) 0.0492(7) Uani d . 1
F F6 0.7303(3) 0.9644(2) 0.29190(18) 0.0505(7) Uani d . 1
F F7 0.6377(3) 1.0443(2) 0.3917(2) 0.0552(7) Uani d . 1
F F8 0.7665(2) 0.93010(19) 0.42903(18) 0.0463(6) Uani d . 1
N N1 0.4888(2) 0.2147(2) 0.19564(18) 0.0215(5) Uani d . 1
N N2 0.3235(2) 0.33336(19) 0.14935(18) 0.0197(5) Uani d . 1
N N3 0.1395(2) 0.30554(18) 0.22301(17) 0.0167(5) Uani d . 1
N N4 0.2194(2) 0.1192(2) 0.11391(18) 0.0212(5) Uani d . 1
N N5 0.3077(2) 0.10213(18) 0.27420(17) 0.0175(5) Uani d . 1
N N6 0.3602(2) 0.27445(18) 0.35792(17) 0.0174(5) Uani d . 1
O O1 -0.2043(2) 0.34885(16) 0.47900(15) 0.0223(5) Uani d . 1
C C1 0.5715(3) 0.1540(3) 0.2241(2) 0.0268(7) Uani d . 1
H H1 0.5509 0.11 0.2589 0.032 Uiso calc R 1
C C2 0.6868(3) 0.1527(3) 0.2049(3) 0.0313(8) Uani d . 1
H H2 0.7437 0.109 0.2265 0.038 Uiso calc R 1
C C3 0.7162(3) 0.2157(3) 0.1541(3) 0.0322(8) Uani d . 1
H H3 0.7939 0.2162 0.1399 0.039 Uiso calc R 1
C C4 0.6317(3) 0.2784(3) 0.1240(3) 0.0304(8) Uani d . 1
H H4 0.6506 0.3224 0.0886 0.037 Uiso calc R 1
C C5 0.5188(3) 0.2768(2) 0.1456(2) 0.0226(6) Uani d . 1
C C6 0.4245(3) 0.3434(3) 0.1186(2) 0.0248(7) Uani d . 1
C C7 0.4345(4) 0.4134(3) 0.0675(3) 0.0393(10) Uani d . 1
H H7 0.5062 0.4212 0.0463 0.047 Uiso calc R 1
C C8 0.3391(4) 0.4715(3) 0.0481(3) 0.0412(10) Uani d . 1
H H8 0.3446 0.5186 0.0122 0.049 Uiso calc R 1
C C9 0.2361(3) 0.4616(3) 0.0801(3) 0.0323(8) Uani d . 1
H H9 0.1699 0.5011 0.0671 0.039 Uiso calc R 1
C C10 0.2328(3) 0.3918(2) 0.1322(2) 0.0206(6) Uani d . 1
C C11 0.1366(3) 0.3764(2) 0.1775(2) 0.0193(6) Uani d . 1
C C12 -0.0249(3) 0.3849(2) 0.2533(2) 0.0243(7) Uani d . 1
H H12 -0.0931 0.3978 0.2783 0.029 Uiso calc R 1
C C13 0.0477(3) 0.3105(2) 0.2678(2) 0.0195(6) Uani d . 1
C C14 0.0278(3) 0.2407(2) 0.3235(2) 0.0191(6) Uani d . 1
C C15 0.0336(3) 0.1440(2) 0.2970(2) 0.0223(6) Uani d . 1
H H15 0.0558 0.1225 0.2439 0.027 Uiso calc R 1
C C16 0.0069(3) 0.0794(2) 0.3487(2) 0.0253(7) Uani d . 1
H H16 0.0112 0.0135 0.331 0.03 Uiso calc R 1
C C17 -0.0260(3) 0.1102(2) 0.4259(2) 0.0237(7) Uani d . 1
H H17 -0.0448 0.0652 0.4604 0.028 Uiso calc R 1
C C18 -0.0318(3) 0.2066(2) 0.4536(2) 0.0189(6) Uani d . 1
C C19 -0.0043(3) 0.2715(2) 0.4019(2) 0.0194(6) Uani d . 1
H H19 -0.0074 0.3374 0.4203 0.023 Uiso calc R 1
C C20 -0.0633(3) 0.2378(2) 0.5388(2) 0.0191(6) Uani d . 1
C C21 -0.0077(3) 0.1966(2) 0.6106(2) 0.0210(6) Uani d . 1
H H21 0.0487 0.1493 0.6039 0.025 Uiso calc R 1
C C22 -0.0326(3) 0.2231(2) 0.6918(2) 0.0227(6) Uani d . 1
C C23 -0.1169(3) 0.2911(2) 0.7003(2) 0.0213(6) Uani d . 1
H H23 -0.134 0.3098 0.7556 0.026 Uiso calc R 1
C C24 -0.1774(3) 0.3329(2) 0.6296(2) 0.0184(6) Uani d . 1
C C25 -0.1483(3) 0.3065(2) 0.5491(2) 0.0178(6) Uani d . 1
C C26 0.0310(3) 0.1799(3) 0.7694(2) 0.0308(8) Uani d . 1
H H26A 0.0521 0.2291 0.8203 0.046 Uiso calc R 1
H H26B 0.1056 0.1521 0.758 0.046 Uiso calc R 1
H H26C -0.0235 0.1303 0.7802 0.046 Uiso calc R 1
C C27 -0.3016(4) 0.2916(3) 0.4214(3) 0.0382(9) Uani d . 1
H H27A -0.2731 0.229 0.4044 0.057 Uiso calc R 1
H H27B -0.33 0.3217 0.3697 0.057 Uiso calc R 1
H H27C -0.3691 0.2844 0.4503 0.057 Uiso calc R 1
C C28 -0.2717(3) 0.4008(2) 0.6434(2) 0.0179(6) Uani d . 1
C C29 -0.3496(3) 0.3822(2) 0.6972(2) 0.0221(6) Uani d . 1
H H29 -0.3444 0.3249 0.7214 0.027 Uiso calc R 1
C C30 0.1735(3) 0.1340(3) 0.0324(2) 0.0284(7) Uani d . 1
H H30 0.1656 0.1974 0.0211 0.034 Uiso calc R 1
C C31 0.1372(4) 0.0610(3) -0.0358(3) 0.0355(9) Uani d . 1
H H31 0.1076 0.074 -0.0932 0.043 Uiso calc R 1
C C32 0.1449(4) -0.0306(3) -0.0189(3) 0.0375(9) Uani d . 1
H H32 0.1192 -0.0821 -0.0645 0.045 Uiso calc R 1
C C33 0.1905(4) -0.0478(3) 0.0654(2) 0.0313(8) Uani d . 1
H H33 0.1968 -0.1107 0.0783 0.038 Uiso calc R 1
C C34 0.2265(3) 0.0293(2) 0.1301(2) 0.0209(6) Uani d . 1
C C35 0.2728(3) 0.0191(2) 0.2226(2) 0.0193(6) Uani d . 1
C C36 0.2758(3) -0.0649(2) 0.2572(2) 0.0257(7) Uani d . 1
H H36 0.2525 -0.1239 0.2206 0.031 Uiso calc R 1
C C37 0.3136(3) -0.0612(2) 0.3467(2) 0.0276(7) Uani d . 1
H H37 0.316 -0.1181 0.3715 0.033 Uiso calc R 1
C C38 0.3474(3) 0.0243(2) 0.3995(2) 0.0242(7) Uani d . 1
H H38 0.3724 0.0276 0.4606 0.029 Uiso calc R 1
C C39 0.3436(3) 0.1059(2) 0.3602(2) 0.0188(6) Uani d . 1
C C40 0.3701(3) 0.2035(2) 0.4042(2) 0.0200(6) Uani d . 1
C C41 0.4025(4) 0.3538(3) 0.4962(2) 0.0309(8) Uani d . 1
H H41 0.4175 0.4066 0.5412 0.037 Uiso calc R 1
C C42 0.3773(3) 0.3607(2) 0.4105(2) 0.0203(6) Uani d . 1
C C43 0.3678(3) 0.4500(2) 0.3732(2) 0.0197(6) Uani d . 1
C C44 0.4434(3) 0.4702(2) 0.3186(2) 0.0218(6) Uani d . 1
H H44 0.5009 0.4263 0.3052 0.026 Uiso calc R 1
C C45 0.4346(3) 0.5540(2) 0.2842(2) 0.0231(6) Uani d . 1
H H45 0.4868 0.5681 0.2477 0.028 Uiso calc R 1
C C46 0.2823(3) 0.5143(2) 0.3924(2) 0.0190(6) Uani d . 1
H H46 0.2313 0.5004 0.4297 0.023 Uiso calc R 1
C C47 0.8009(4) 0.6058(3) 0.3009(3) 0.0380(9) Uani d . 1
H H47 0.8867 0.6282 0.303 0.046 Uiso calc R 1
C C48 0.5609(4) 0.8309(4) 0.1327(3) 0.0496(11) Uani d . 1
H H48 0.5929 0.8576 0.1951 0.06 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Co1 N5 . . 167.44(10)
N2 Co1 N6 . . 111.90(11)
N5 Co1 N6 . . 76.57(10)
N2 Co1 N4 . . 97.52(11)
N5 Co1 N4 . . 75.39(10)
N6 Co1 N4 . . 150.07(10)
N2 Co1 N1 . . 75.53(10)
N5 Co1 N1 . . 94.54(10)
N6 Co1 N1 . . 97.47(10)
N4 Co1 N1 . . 94.98(10)
N2 Co1 N3 . . 76.26(10)
N5 Co1 N3 . . 114.33(10)
N6 Co1 N3 . . 86.62(9)
N4 Co1 N3 . . 95.49(10)
N1 Co1 N3 . . 150.94(10)
F2 B1 F3 . . 111.8(4)
F2 B1 F1 . . 110.4(3)
F3 B1 F1 . . 108.7(4)
F2 B1 F4 . . 108.2(3)
F3 B1 F4 . . 108.8(3)
F1 B1 F4 . . 109.0(4)
F8 B2 F6 . . 109.9(3)
F8 B2 F7 . . 109.4(4)
F6 B2 F7 . . 111.0(3)
F8 B2 F5 . . 109.4(3)
F6 B2 F5 . . 107.8(4)
F7 B2 F5 . . 109.3(3)
C11 S1 C12 . . 89.11(15)
C40 S2 C41 . . 89.34(17)
C1 N1 C5 . . 118.2(3)
C1 N1 Co1 . . 127.1(2)
C5 N1 Co1 . . 114.7(2)
C10 N2 C6 . . 120.1(3)
C10 N2 Co1 . . 119.6(2)
C6 N2 Co1 . . 120.2(2)
C11 N3 C13 . . 110.5(2)
C11 N3 Co1 . . 110.88(19)
C13 N3 Co1 . . 137.8(2)
C30 N4 C34 . . 118.3(3)
C30 N4 Co1 . . 125.8(2)
C34 N4 Co1 . . 115.4(2)
C39 N5 C35 . . 120.8(3)
C39 N5 Co1 . . 119.4(2)
C35 N5 Co1 . . 119.8(2)
C40 N6 C42 . . 111.2(3)
C40 N6 Co1 . . 112.5(2)
C42 N6 Co1 . . 135.9(2)
C25 O1 C27 . . 113.6(3)
N1 C1 C2 . . 122.8(3)
N1 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
C3 C2 C1 . . 118.6(3)
C3 C2 H2 . . 120.7
C1 C2 H2 . . 120.7
C2 C3 C4 . . 119.2(3)
C2 C3 H3 . . 120.4
C4 C3 H3 . . 120.4
C3 C4 C5 . . 119.6(3)
C3 C4 H4 . . 120.2
C5 C4 H4 . . 120.2
N1 C5 C4 . . 121.6(3)
N1 C5 C6 . . 115.2(3)
C4 C5 C6 . . 123.1(3)
N2 C6 C7 . . 120.2(3)
N2 C6 C5 . . 114.2(3)
C7 C6 C5 . . 125.6(3)
C8 C7 C6 . . 119.3(3)
C8 C7 H7 . . 120.4
C6 C7 H7 . . 120.4
C9 C8 C7 . . 120.5(3)
C9 C8 H8 . . 119.7
C7 C8 H8 . . 119.7
C8 C9 C10 . . 117.4(3)
C8 C9 H9 . . 121.3
C10 C9 H9 . . 121.3
N2 C10 C9 . . 122.4(3)
N2 C10 C11 . . 112.4(3)
C9 C10 C11 . . 125.1(3)
N3 C11 C10 . . 120.4(3)
N3 C11 S1 . . 115.4(2)
C10 C11 S1 . . 123.9(2)
C13 C12 S1 . . 111.3(2)
C13 C12 H12 . . 124.3
S1 C12 H12 . . 124.3
C12 C13 N3 . . 113.6(3)
C12 C13 C14 . . 123.5(3)
N3 C13 C14 . . 122.8(3)
C15 C14 C19 . . 119.7(3)
C15 C14 C13 . . 120.9(3)
C19 C14 C13 . . 119.2(3)
C16 C15 C14 . . 119.5(3)
C16 C15 H15 . . 120.3
C14 C15 H15 . . 120.3
C17 C16 C15 . . 120.6(3)
C17 C16 H16 . . 119.7
C15 C16 H16 . . 119.7
C16 C17 C18 . . 120.7(3)
C16 C17 H17 . . 119.6
C18 C17 H17 . . 119.6
C17 C18 C19 . . 118.7(3)
C17 C18 C20 . . 119.5(3)
C19 C18 C20 . . 121.8(3)
C18 C19 C14 . . 120.8(3)
C18 C19 H19 . . 119.6
C14 C19 H19 . . 119.6
C21 C20 C25 . . 118.7(3)
C21 C20 C18 . . 118.9(3)
C25 C20 C18 . . 122.4(3)
C22 C21 C20 . . 121.7(3)
C22 C21 H21 . . 119.2
C20 C21 H21 . . 119.2
C23 C22 C21 . . 118.6(3)
C23 C22 C26 . . 120.4(3)
C21 C22 C26 . . 121.1(3)
C22 C23 C24 . . 121.9(3)
C22 C23 H23 . . 119.1
C24 C23 H23 . . 119.1
C25 C24 C23 . . 118.2(3)
C25 C24 C28 . . 123.4(3)
C23 C24 C28 . . 118.3(3)
O1 C25 C24 . . 119.2(3)
O1 C25 C20 . . 119.8(3)
C24 C25 C20 . . 120.9(3)
C22 C26 H26A . . 109.5
C22 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C22 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
O1 C27 H27A . . 109.5
O1 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
O1 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C29 C28 C46 . 2_566 118.2(3)
C29 C28 C24 . . 119.2(3)
C46 C28 C24 2_566 . 122.6(3)
C45 C29 C28 2_566 . 121.3(3)
C45 C29 H29 2_566 . 119.4
C28 C29 H29 . . 119.4
N4 C30 C31 . . 122.9(3)
N4 C30 H30 . . 118.6
C31 C30 H30 . . 118.6
C32 C31 C30 . . 118.5(4)
C32 C31 H31 . . 120.7
C30 C31 H31 . . 120.7
C31 C32 C33 . . 119.7(4)
C31 C32 H32 . . 120.2
C33 C32 H32 . . 120.2
C34 C33 C32 . . 118.3(4)
C34 C33 H33 . . 120.8
C32 C33 H33 . . 120.8
N4 C34 C33 . . 122.3(3)
N4 C34 C35 . . 114.9(3)
C33 C34 C35 . . 122.7(3)
N5 C35 C36 . . 120.6(3)
N5 C35 C34 . . 113.3(3)
C36 C35 C34 . . 126.0(3)
C35 C36 C37 . . 118.7(3)
C35 C36 H36 . . 120.7
C37 C36 H36 . . 120.7
C38 C37 C36 . . 120.5(3)
C38 C37 H37 . . 119.7
C36 C37 H37 . . 119.7
C37 C38 C39 . . 117.7(3)
C37 C38 H38 . . 121.1
C39 C38 H38 . . 121.1
N5 C39 C38 . . 121.6(3)
N5 C39 C40 . . 111.7(3)
C38 C39 C40 . . 126.6(3)
N6 C40 C39 . . 119.7(3)
N6 C40 S2 . . 114.6(2)
C39 C40 S2 . . 125.6(2)
C42 C41 S2 . . 111.2(3)
C42 C41 H41 . . 124.4
S2 C41 H41 . . 124.4
C41 C42 N6 . . 113.6(3)
C41 C42 C43 . . 125.5(3)
N6 C42 C43 . . 120.9(3)
C44 C43 C46 . . 120.0(3)
C44 C43 C42 . . 120.2(3)
C46 C43 C42 . . 119.8(3)
C45 C44 C43 . . 120.0(3)
C45 C44 H44 . . 120.0
C43 C44 H44 . . 120.0
C44 C45 C29 . 2_566 120.2(3)
C44 C45 H45 . . 119.9
C29 C45 H45 2_566 . 119.9
C43 C46 C28 . 2_566 120.4(3)
C43 C46 H46 . . 119.8
C28 C46 H46 2_566 . 119.8
Cl1 C47 Cl2 . . 110.8(2)
Cl1 C47 Cl3 . . 111.8(2)
Cl2 C47 Cl3 . . 109.6(2)
Cl1 C47 H47 . . 108.2
Cl2 C47 H47 . . 108.2
Cl3 C47 H47 . . 108.2
Cl6 C48 Cl4 . . 110.2(3)
Cl6 C48 Cl5 . . 109.8(3)
Cl4 C48 Cl5 . . 109.9(3)
Cl6 C48 H48 . . 109.0
Cl4 C48 H48 . . 109.0
Cl5 C48 H48 . . 109.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N2 . 2.059(3)
Co1 N5 . 2.069(3)
Co1 N6 . 2.153(3)
Co1 N4 . 2.157(3)
Co1 N1 . 2.191(3)
Co1 N3 . 2.213(2)
B1 F2 . 1.381(5)
B1 F3 . 1.384(5)
B1 F1 . 1.390(5)
B1 F4 . 1.393(5)
B2 F8 . 1.383(5)
B2 F6 . 1.383(5)
B2 F7 . 1.392(5)
B2 F5 . 1.398(5)
S1 C11 . 1.704(3)
S1 C12 . 1.705(3)
S2 C40 . 1.695(3)
S2 C41 . 1.715(4)
Cl1 C47 . 1.743(4)
Cl2 C47 . 1.757(5)
Cl3 C47 . 1.764(4)
Cl4 C48 . 1.750(6)
Cl5 C48 . 1.756(5)
Cl6 C48 . 1.743(5)
N1 C1 . 1.337(4)
N1 C5 . 1.354(4)
N2 C10 . 1.341(4)
N2 C6 . 1.344(4)
N3 C11 . 1.321(4)
N3 C13 . 1.378(4)
N4 C30 . 1.339(4)
N4 C34 . 1.344(4)
N5 C39 . 1.339(4)
N5 C35 . 1.342(4)
N6 C40 . 1.327(4)
N6 C42 . 1.374(4)
O1 C25 . 1.384(4)
O1 C27 . 1.419(5)
C1 C2 . 1.397(5)
C1 H1 . 0.95
C2 C3 . 1.371(6)
C2 H2 . 0.95
C3 C4 . 1.378(5)
C3 H3 . 0.95
C4 C5 . 1.388(4)
C4 H4 . 0.95
C5 C6 . 1.478(5)
C6 C7 . 1.391(5)
C7 C8 . 1.381(6)
C7 H7 . 0.95
C8 C9 . 1.376(5)
C8 H8 . 0.95
C9 C10 . 1.387(5)
C9 H9 . 0.95
C10 C11 . 1.455(4)
C12 C13 . 1.371(4)
C12 H12 . 0.95
C13 C14 . 1.468(4)
C14 C15 . 1.394(4)
C14 C19 . 1.397(4)
C15 C16 . 1.388(5)
C15 H15 . 0.95
C16 C17 . 1.383(5)
C16 H16 . 0.95
C17 C18 . 1.393(4)
C17 H17 . 0.95
C18 C19 . 1.394(4)
C18 C20 . 1.494(4)
C19 H19 . 0.95
C20 C21 . 1.395(4)
C20 C25 . 1.407(4)
C21 C22 . 1.392(5)
C21 H21 . 0.95
C22 C23 . 1.390(4)
C22 C26 . 1.508(5)
C23 C24 . 1.403(4)
C23 H23 . 0.95
C24 C25 . 1.402(4)
C24 C28 . 1.486(4)
C26 H26A . 0.98
C26 H26B . 0.98
C26 H26C . 0.98
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 C29 . 1.400(4)
C28 C46 2_566 1.407(4)
C29 C45 2_566 1.389(4)
C29 H29 . 0.95
C30 C31 . 1.381(6)
C30 H30 . 0.95
C31 C32 . 1.372(6)
C31 H31 . 0.95
C32 C33 . 1.390(5)
C32 H32 . 0.95
C33 C34 . 1.386(5)
C33 H33 . 0.95
C34 C35 . 1.484(5)
C35 C36 . 1.386(4)
C36 C37 . 1.393(5)
C36 H36 . 0.95
C37 C38 . 1.376(5)
C37 H37 . 0.95
C38 C39 . 1.395(4)
C38 H38 . 0.95
C39 C40 . 1.462(5)
C41 C42 . 1.355(5)
C41 H41 . 0.95
C42 C43 . 1.476(4)
C43 C44 . 1.396(4)
C43 C46 . 1.401(4)
C44 C45 . 1.381(5)
C44 H44 . 0.95
C45 C29 2_566 1.389(4)
C45 H45 . 0.95
C46 C28 2_566 1.407(4)
C46 H46 . 0.95
C47 H47 . 1.0
C48 H48 . 1.0
